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Nd3Er3Sc2

Alexandria ALEX

Alex-ID: agm003328792 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er3Sc2
Alex-ID
agm003328792
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.90
ų
Cell a
5.4628
Å
Cell b
5.6717
Å
Cell c
8.8589
Å
α angle
107.38
°
β angle
107.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er3Sc2
Nd
3.00 · 37.5%
Er
3.00 · 37.5%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-40.0233
eV
Raw total energy
-40.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.2599
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Nd NdEr2 Sc

Computed at

2022-01-23 00:12:01.784999

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003328792).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003328792
data_agm003328792
_cell_length_a     5.46282
_cell_length_b     5.67172
_cell_length_c     8.85886
_cell_angle_alpha  107.38228
_cell_angle_beta   107.95832
_cell_angle_gamma  90.00000
_cell_volume       247.89667
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.85896 0.30940 0.71793 1.00000
  Nd2 Nd 0.14104 0.69060 0.28207 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.36128 0.89963 0.72257 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.63872 0.10037 0.27743 1.00000
  Sc1 Sc 0.75007 0.68878 0.50013 1.00000
  Sc2 Sc 0.24993 0.31122 0.49987 1.00000
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